1-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 521471
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-3-26-15-17(14-24-26)20(27)23-13-16-7-6-11-22-19(16)25(2)12-9-18-8-4-5-10-21-18/h4-8,10-11,14-15H,3,9,12-13H2,1-2H3,(H,23,27)
• InChIKey: AKZCRYDTUXSQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.347638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90195376
• LogD (pH = 7.4): 1.8364097
• Log P: 1.8668176
• Molar Refractivity: 117.5158 cm^3
• Polarizability: 39.396004 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -1.96
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8